diff --git a/src/irmsd/interfaces/ase_io.py b/src/irmsd/interfaces/ase_io.py index bd13613..482a1c9 100644 --- a/src/irmsd/interfaces/ase_io.py +++ b/src/irmsd/interfaces/ase_io.py @@ -503,7 +503,7 @@ def get_irmsd_ase( def sorter_irmsd_ase( atoms_list: Sequence["ase.Atoms"], - rthr: float, + rthr: float = 0.125, # aligned with '--rthr' in src/irmsd/cli.py iinversion: int = 0, allcanon: bool = True, printlvl: int = 0, diff --git a/src/irmsd/interfaces/mol_interface.py b/src/irmsd/interfaces/mol_interface.py index c79734b..168a000 100644 --- a/src/irmsd/interfaces/mol_interface.py +++ b/src/irmsd/interfaces/mol_interface.py @@ -1,6 +1,6 @@ from __future__ import annotations -from typing import Sequence, Tuple +from typing import Sequence, Tuple, List import numpy as np @@ -230,7 +230,7 @@ def get_irmsd_molecule( def sorter_irmsd_molecule( molecule_list: Sequence[Molecule], - rthr: float, + rthr: float = 0.125, # aligned with '--rthr' in src/irmsd/cli.py iinversion: int = 0, allcanon: bool = True, printlvl: int = 0, diff --git a/src/irmsd/interfaces/rdkit_io.py b/src/irmsd/interfaces/rdkit_io.py index c007913..0e39937 100644 --- a/src/irmsd/interfaces/rdkit_io.py +++ b/src/irmsd/interfaces/rdkit_io.py @@ -463,7 +463,7 @@ def get_irmsd_rdkit( def sorter_irmsd_rdkit( molecules: "Mol" | Sequence["Mol"], - rthr: float, + rthr: float = 0.125, # aligned with '--rthr' in src/irmsd/cli.py iinversion: int = 0, allcanon: bool = True, printlvl: int = 0,